Gaussian 09 GINC-KIMIK2072 CBGUSER 000211040 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 218.1885999999999 0 1 AuxInfo=1/0/N:18,11,16,17,12,14,13,15,7,9,8,10,3,4,5,6,2,1/E:(3,4)(5,6,7,8)(9,10,11,12)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3/rA:39NCCCC3C3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s2;s2;s5;s6;s5;s6;s1;s7;s8;s9;s10;s12s14;s13s15;s11;s2;s3;s3;s4;s4;s1;s7;s8;s9;s10;s11;s11;s12;s13;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17491.inp" -scrdir="/scratch/" chk=000211040.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000211040 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 1 2 2 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 17 18 18 18 4 11 24 3 5 6 19 4 20 21 22 23 7 9 8 10 12 25 13 26 14 27 15 28 18 29 30 16 31 17 32 16 33 17 34 35 36 37 38 39 1.4961 1.4977 1.0257 1.5425 1.5177 1.5176 1.1249 1.5375 1.1104 1.1066 1.1125 1.1126 1.4034 1.403 1.4057 1.4017 1.3978 1.0879 1.3962 1.0886 1.397 1.089 1.3987 1.0883 1.5279 1.1123 1.1138 1.398 1.0886 1.3991 1.0888 1.3987 1.0888 1.3972 1.0888 1.0875 1.0875 1.0991 1.0952 1.0955 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 4 4 11 3 3 3 5 5 6 2 2 2 4 4 20 1 1 1 3 3 22 2 2 7 2 2 8 5 5 12 6 6 13 5 5 14 6 6 15 1 1 1 18 18 29 7 7 16 8 8 17 9 9 16 10 10 17 12 12 14 13 13 15 11 11 11 37 37 38 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 11 24 24 5 6 19 6 19 19 4 20 21 20 21 21 3 22 23 22 23 23 7 9 9 8 10 10 12 25 25 13 26 26 14 27 27 15 28 28 18 29 30 29 30 30 16 31 31 17 32 32 16 33 33 17 34 34 14 35 35 15 36 36 37 38 39 38 39 39 111.5534 109.6381 109.6904 110.8039 112.9076 106.9412 109.983 108.8172 107.2029 111.4339 109.5584 110.3389 109.2647 110.1211 105.9697 108.8268 107.8673 113.3139 109.9638 110.085 106.7203 119.5547 121.0246 119.4181 118.3945 122.4068 119.196 120.1886 120.2054 119.6059 120.3672 119.9854 119.6462 120.1986 119.9084 119.8898 120.2611 120.4618 119.277 109.9644 113.0995 107.1497 109.8929 109.8681 106.7537 120.2323 119.8107 119.957 120.2061 119.8562 119.9377 120.2504 119.8161 119.9334 120.3353 119.7066 119.9581 119.7119 120.1597 120.1282 119.6329 120.1422 120.2249 111.0236 112.2006 110.9976 107.3349 107.4311 107.6331 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 11 11 11 24 24 24 4 4 4 24 24 24 5 5 5 6 6 6 19 19 19 3 3 6 6 19 19 3 3 5 5 19 19 2 2 2 20 20 20 21 21 21 2 2 9 9 2 2 7 7 2 2 10 10 2 2 8 8 5 5 25 25 6 6 26 26 5 5 27 27 6 6 28 28 1 1 1 29 29 29 30 30 30 7 7 31 31 8 8 32 32 9 9 33 33 10 10 34 34 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 4 4 4 4 4 4 11 11 11 11 11 11 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 4 4 4 4 4 4 4 4 4 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 18 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 3 22 23 3 22 23 18 29 30 18 29 30 4 20 21 4 20 21 4 20 21 7 9 7 9 7 9 8 10 8 10 8 10 1 22 23 1 22 23 1 22 23 12 25 12 25 14 27 14 27 13 26 13 26 15 28 15 28 16 31 16 31 17 32 17 32 16 33 16 33 17 34 17 34 37 38 39 37 38 39 37 38 39 14 35 14 35 15 36 15 36 12 35 12 35 13 36 13 36 179.4842 -61.2465 56.663 57.7764 177.0457 -65.0448 -168.4156 -45.1503 72.2102 -46.7381 76.5272 -166.1123 67.2159 -171.7452 -55.4445 -168.9059 -47.867 68.4336 -51.2368 69.8021 -173.8972 -107.866 71.5298 126.5969 -54.0073 9.4427 -171.1615 151.8031 -28.8 -83.868 95.5288 34.2878 -146.3154 176.2979 58.3458 -58.9599 55.0876 -62.8644 179.8298 -60.9167 -178.8687 63.8255 179.2988 -0.8249 -0.1067 179.7695 -179.3047 1.3414 0.0919 -179.262 179.7443 0.1514 0.3276 -179.2653 -179.8302 0.2821 -0.438 179.6743 0.002 179.9076 -179.875 0.0306 -0.0143 -179.9754 179.58 -0.3811 0.0277 -179.8157 179.3818 -0.4617 0.2369 -179.7779 -179.8742 0.111 -52.3017 67.8051 -171.7252 -177.4259 -57.3191 63.1506 65.3989 -174.4944 -54.0247 0.118 179.945 -179.7875 0.0395 -0.191 179.8702 179.7701 -0.1687 -0.1329 -179.9599 179.7104 -0.1167 0.0802 -179.9811 -179.9049 0.0338 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 218 234 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11325 NPrTT= 57057 LenC2= 10123 LenP2D= 32552. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 8.28D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 218 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00082 0.00251 0.00321 0.00361 0.00407 0.00431 0.00492 0.01403 0.01445 0.01718 0.02030 0.02036 0.02082 0.02085 0.02086 0.02094 0.02106 0.02109 0.02111 0.02113 0.02115 0.02117 0.02117 0.02118 0.02122 0.02125 0.03462 0.04167 0.04198 0.04467 0.04812 0.05370 0.05395 0.05470 0.05553 0.05629 0.06540 0.08419 0.08813 0.09014 0.11654 0.12200 0.12602 0.12700 0.15752 0.15954 0.15972 0.15999 0.16000 0.16000 0.16000 0.16001 0.16003 0.16010 0.16024 0.16051 0.16087 0.17689 0.19993 0.21754 0.21910 0.21992 0.22000 0.22005 0.22059 0.22351 0.23141 0.23596 0.23790 0.24810 0.26405 0.28448 0.28876 0.29255 0.30056 0.31000 0.31858 0.32261 0.32320 0.32396 0.32427 0.32507 0.32681 0.32886 0.33712 0.34083 0.34234 0.34309 0.34955 0.34957 0.34960 0.34966 0.34979 0.35007 0.35084 0.35103 0.35140 0.35701 0.41532 0.41627 0.41805 0.42161 0.43490 0.45154 0.45259 0.45561 0.45747 0.45838 0.45924 0.46111 0.49413 RFO step: Lambda=-1.02784530D-08. 1 2 0.00124165 0.00000088 0.00000054 0.00000013 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 2.79767 2.79698 1.94897 2.93898 2.90763 2.90927 2.09870 2.91097 2.09045 2.09821 2.09677 2.11207 2.67813 2.68241 2.68486 2.67849 2.67264 2.07416 2.66541 2.07373 2.66762 2.07289 2.67407 2.06885 2.90702 2.11709 2.09431 2.67069 2.07138 2.67499 2.07131 2.67466 2.07153 2.66824 2.07159 2.07084 2.07080 2.08646 2.09255 2.08811 2.00122 1.93558 1.93501 1.94294 1.97952 1.86433 1.93569 1.86680 1.86790 1.97817 1.91783 1.90848 1.88610 1.90171 1.86825 1.92642 1.88006 1.96959 1.90695 1.91713 1.86143 2.11032 2.10512 2.06759 2.07307 2.14830 2.06173 2.11116 2.08298 2.08904 2.11556 2.07940 2.08820 2.10826 2.08437 2.09039 2.10997 2.09687 2.07632 1.93592 1.96536 1.88132 1.91008 1.91137 1.85745 2.09564 2.09239 2.09515 2.09601 2.09223 2.09495 2.09889 2.09140 2.09286 2.10072 2.08867 2.09378 2.08480 2.09928 2.09910 2.08238 2.10012 2.10068 1.92468 1.93967 1.93548 1.88580 1.89757 1.87905 -3.08952 -1.00884 1.04117 0.98574 3.06641 -1.16677 -3.11589 -0.96855 1.07494 -0.90766 1.23968 -3.00001 1.13615 -3.03497 -0.98919 -2.94948 -0.83741 1.20836 -0.89595 1.21612 -3.02129 -1.85555 1.26682 2.20604 -0.95478 0.17503 -2.98578 2.90866 -0.24727 -1.17312 1.95414 0.85721 -2.29872 -3.12197 1.09693 -0.93929 1.03136 -1.03293 -3.06915 -0.99285 -3.05713 1.18983 3.11708 -0.02384 -0.00570 3.13657 -3.11308 0.04838 0.00975 -3.11197 3.13081 -0.00264 0.00284 -3.13061 -3.12626 0.02393 0.00108 -3.13191 -0.00170 3.13974 3.13921 -0.00254 -0.00468 3.13790 3.12874 -0.01187 -0.00643 -3.13917 3.11523 -0.01751 -0.00318 -3.14070 3.12991 -0.00761 -1.00069 1.09015 -3.10355 3.10357 -1.08877 1.00071 1.07363 -3.11871 -1.02922 0.00516 3.14044 -3.13628 -0.00100 0.00252 -3.14090 -3.14006 -0.00029 -0.00114 -3.13641 3.13159 -0.00368 0.00135 -3.13841 3.13886 -0.00090 0.00001 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 0.00006 0.00004 0.00009 -0.00003 -0.00009 0.00000 0.00000 -0.00003 -0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00003 0.00003 -0.00003 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00004 0.00001 0.00004 0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00000 -0.00012 -0.00010 -0.00004 -0.00011 0.00000 0.00007 0.00004 -0.00004 0.00004 0.00000 0.00001 -0.00010 0.00003 -0.00001 0.00008 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00002 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0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00003 -0.00001 -0.00001 -0.00003 0.00001 0.00001 0.00006 0.00002 0.00005 0.00009 0.00004 0.00007 0.00018 0.00008 0.00014 0.00011 0.00001 0.00007 -0.00009 -0.00011 -0.00019 0.00000 -0.00002 -0.00010 -0.00008 -0.00010 -0.00018 0.00095 0.00082 0.00094 0.00080 0.00086 0.00073 -0.00032 -0.00009 -0.00029 -0.00006 -0.00019 0.00004 -0.00023 -0.00013 -0.00025 -0.00017 -0.00007 -0.00020 -0.00016 -0.00006 -0.00018 -0.00005 -0.00018 0.00008 -0.00005 0.00009 0.00012 -0.00004 -0.00001 0.00012 0.00014 -0.00009 -0.00007 -0.00019 -0.00017 0.00003 0.00006 -0.00010 -0.00005 0.00003 0.00007 0.00010 -0.00002 0.00008 -0.00004 0.00002 -0.00001 -0.00001 -0.00004 0.00002 -0.00001 0.00000 -0.00003 -0.00027 -0.00029 -0.00030 -0.00020 -0.00022 -0.00023 -0.00021 -0.00023 -0.00024 0.00007 0.00005 0.00003 0.00001 -0.00004 -0.00006 0.00008 0.00005 -0.00004 -0.00002 -0.00001 0.00001 -0.00002 0.00000 0.00001 0.00004 0.00009 0.00009 0.00003 0.00012 0.00004 -0.00011 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00002 -0.00003 0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00003 -0.00001 0.00000 -0.00011 -0.00017 -0.00002 -0.00012 -0.00004 -0.00002 0.00014 0.00000 0.00004 0.00005 -0.00006 -0.00011 0.00003 0.00005 0.00005 -0.00009 -0.00007 -0.00001 0.00004 0.00005 0.00008 -0.00003 0.00006 -0.00004 0.00001 0.00003 -0.00005 0.00002 -0.00001 -0.00001 0.00004 -0.00002 -0.00002 0.00001 -0.00003 0.00002 0.00002 -0.00001 -0.00001 -0.00005 0.00002 -0.00004 0.00001 0.00003 0.00003 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00002 0.00001 -0.00002 0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00002 -0.00001 -0.00005 -0.00003 -0.00004 0.00000 0.00011 0.00001 0.00004 -0.00001 0.00004 0.00030 0.00025 0.00030 -0.00053 -0.00054 -0.00052 -0.00087 -0.00088 -0.00086 0.00024 0.00026 0.00022 0.00030 0.00033 0.00028 0.00031 0.00034 0.00029 0.00189 0.00160 0.00192 0.00163 0.00180 0.00151 -0.00083 -0.00085 -0.00091 -0.00093 -0.00081 -0.00084 0.00055 0.00067 0.00052 0.00057 0.00069 0.00054 0.00048 0.00060 0.00045 -0.00024 -0.00042 0.00004 -0.00014 0.00029 0.00038 0.00001 0.00010 -0.00007 -0.00011 -0.00005 -0.00009 0.00004 0.00009 0.00002 0.00007 -0.00010 -0.00008 0.00008 0.00010 0.00005 -0.00003 0.00009 0.00001 -0.00001 -0.00001 -0.00010 -0.00010 0.00003 0.00000 -0.00002 -0.00005 -0.00039 -0.00044 -0.00047 -0.00039 -0.00044 -0.00047 -0.00045 -0.00049 -0.00053 0.00010 0.00007 0.00008 0.00005 -0.00001 -0.00001 0.00007 0.00006 -0.00004 -0.00002 -0.00004 -0.00002 -0.00003 -0.00002 0.00000 0.00001 2.79776 2.79707 1.94900 2.93910 2.90767 2.90916 2.09871 2.91095 2.09044 2.09820 2.09676 2.11205 2.67815 2.68240 2.68485 2.67851 2.67262 2.07416 2.66542 2.07373 2.66764 2.07287 2.67405 2.06885 2.90703 2.11707 2.09430 2.67069 2.07137 2.67496 2.07131 2.67463 2.07153 2.66825 2.07159 2.07083 2.07080 2.08643 2.09254 2.08810 2.00111 1.93541 1.93498 1.94282 1.97948 1.86431 1.93584 1.86680 1.86794 1.97822 1.91777 1.90837 1.88613 1.90175 1.86830 1.92634 1.87999 1.96958 1.90699 1.91718 1.86151 2.11029 2.10518 2.06755 2.07309 2.14833 2.06168 2.11119 2.08297 2.08903 2.11560 2.07938 2.08818 2.10827 2.08434 2.09040 2.10999 2.09686 2.07631 1.93587 1.96539 1.88128 1.91009 1.91140 1.85748 2.09564 2.09239 2.09516 2.09600 2.09221 2.09497 2.09890 2.09139 2.09287 2.10074 2.08867 2.09377 2.08478 2.09928 2.09911 2.08236 2.10015 2.10068 1.92463 1.93965 1.93544 1.88580 1.89768 1.87905 -3.08948 -1.00885 1.04121 0.98603 3.06667 -1.16646 -3.11642 -0.96909 1.07443 -0.90853 1.23880 -3.00087 1.13639 -3.03471 -0.98898 -2.94918 -0.83709 1.20864 -0.89564 1.21646 -3.02100 -1.85367 1.26842 2.20796 -0.95314 0.17683 -2.98427 2.90783 -0.24812 -1.17403 1.95320 0.85640 -2.29956 -3.12142 1.09760 -0.93877 1.03193 -1.03224 -3.06861 -0.99236 -3.05653 1.19028 3.11684 -0.02425 -0.00566 3.13643 -3.11279 0.04876 0.00977 -3.11187 3.13074 -0.00275 0.00279 -3.13070 -3.12623 0.02402 0.00109 -3.13185 -0.00180 3.13966 3.13929 -0.00244 -0.00463 3.13787 3.12882 -0.01186 -0.00644 -3.13918 3.11513 -0.01761 -0.00315 -3.14070 3.12989 -0.00766 -1.00109 1.08971 -3.10402 3.10318 -1.08921 1.00024 1.07318 -3.11920 -1.02975 0.00526 3.14051 -3.13620 -0.00095 0.00252 -3.14091 -3.13999 -0.00023 -0.00118 -3.13643 3.13155 -0.00370 0.00132 -3.13844 3.13886 -0.00089 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000004 0.007151 0.001242 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.226823e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 1 2 2 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 17 18 18 18 4 11 24 3 5 6 19 4 20 21 22 23 7 9 8 10 12 25 13 26 14 27 15 28 18 29 30 16 31 17 32 16 33 17 34 35 36 37 38 39 1.4805 1.4801 1.0314 1.5552 1.5387 1.5395 1.1106 1.5404 1.1062 1.1103 1.1096 1.1177 1.4172 1.4195 1.4208 1.4174 1.4143 1.0976 1.4105 1.0974 1.4116 1.0969 1.4151 1.0948 1.5383 1.1203 1.1083 1.4133 1.0961 1.4155 1.0961 1.4154 1.0962 1.412 1.0962 1.0958 1.0958 1.1041 1.1073 1.105 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 4 4 11 3 3 3 5 5 6 2 2 2 4 4 20 1 1 1 3 3 22 2 2 7 2 2 8 5 5 12 6 6 13 5 5 14 6 6 15 1 1 1 18 18 29 7 7 16 8 8 17 9 9 16 10 10 17 12 12 14 13 13 15 11 11 11 37 37 38 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 11 24 24 5 6 19 6 19 19 4 20 21 20 21 21 3 22 23 22 23 23 7 9 9 8 10 10 12 25 25 13 26 26 14 27 27 15 28 28 18 29 30 29 30 30 16 31 31 17 32 32 16 33 33 17 34 34 14 35 35 15 36 36 37 38 39 38 39 39 114.6614 110.9004 110.8677 111.3225 113.4182 106.8183 110.9071 106.9599 107.0228 113.3407 109.8838 109.3477 108.0657 108.9598 107.043 110.3759 107.7195 112.8491 109.2602 109.8435 106.6518 120.9127 120.6144 118.464 118.7783 123.0885 118.1282 120.9607 119.3462 119.693 121.2124 119.1408 119.6451 120.7944 119.4256 119.7703 120.8924 120.1416 118.9642 110.92 112.607 107.7918 109.4396 109.5132 106.4241 120.0711 119.8854 120.0435 120.0923 119.8758 120.0319 120.2574 119.8286 119.9121 120.3626 119.6722 119.9647 119.45 120.2797 120.2693 119.3114 120.3282 120.3603 110.276 111.1351 110.8946 108.0483 108.7226 107.6614 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 11 11 11 24 24 24 4 4 4 24 24 24 5 5 5 6 6 6 19 19 19 3 3 6 6 19 19 3 3 5 5 19 19 2 2 2 20 20 20 21 21 21 2 2 9 9 2 2 7 7 2 2 10 10 2 2 8 8 5 5 25 25 6 6 26 26 5 5 27 27 6 6 28 28 1 1 1 29 29 29 30 30 30 7 7 31 31 8 8 32 32 9 9 33 33 10 10 34 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 4 4 4 4 4 4 11 11 11 11 11 11 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 4 4 4 4 4 4 4 4 4 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 18 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 3 22 23 3 22 23 18 29 30 18 29 30 4 20 21 4 20 21 4 20 21 7 9 7 9 7 9 8 10 8 10 8 10 1 22 23 1 22 23 1 22 23 12 25 12 25 14 27 14 27 13 26 13 26 15 28 15 28 16 31 16 31 17 32 17 32 16 33 16 33 17 34 17 34 37 38 39 37 38 39 37 38 39 14 35 14 35 15 36 15 36 12 35 12 35 13 36 13 -177.0162 -57.8021 59.6546 56.4785 175.6926 -66.8507 -178.5274 -55.4939 61.5897 -52.0053 71.0283 -171.8882 65.0966 -173.8909 -56.6766 -168.9928 -47.9803 69.234 -51.3341 69.6784 -173.1073 -106.3153 72.5834 126.3966 -54.7046 10.0287 -171.0725 166.6541 -14.1675 -67.2146 111.9638 49.1145 -131.7071 -178.8757 62.8495 -53.8174 59.0925 -59.1824 -175.8493 -56.8859 -175.1607 68.1724 178.5953 -1.3659 -0.3266 179.7122 -178.3664 2.7717 0.5589 -178.303 179.3822 -0.1515 0.1628 -179.371 -179.1217 1.3712 0.0617 -179.4454 -0.0976 179.8936 179.8635 -0.1454 -0.2679 179.7884 179.2635 -0.6802 -0.3685 -179.8611 178.4895 -1.0031 -0.182 -179.949 179.3308 -0.4362 -57.3355 62.4608 -177.8204 177.8216 -62.3821 57.3367 61.5147 -178.689 -58.9702 0.2958 179.9337 -179.6954 -0.0574 0.1445 -179.9603 -179.9119 -0.0167 -0.0653 -179.7033 179.4268 -0.2111 0.0773 -179.8179 179.8437 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 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2.179442 8.065475 8.371387 4.691186 6.601169 5.892706 5.450202 4.412919 6.816176 2.504167 5.114545 5.014316 7.293823 6.322182 7.074821 0.000000 8.464647 4.723415 6.014738 7.263343 5.163478 3.455475 5.812160 2.175098 5.487102 3.916327 9.721065 6.655382 1.096092 6.373993 3.435682 6.914173 2.181338 10.934143 4.804448 6.040001 6.333139 7.277216 7.474649 8.648261 5.952991 2.499275 5.355897 5.010941 9.984752 9.722986 7.349713 0.000000 6.647184 4.745067 5.265381 5.781647 3.451383 5.096121 3.914024 5.520898 2.175737 5.553218 7.553920 3.437276 6.304805 1.096207 6.330623 2.179988 6.679540 8.587410 5.573490 6.242697 4.725734 6.569106 5.101426 6.251683 5.011619 5.563239 2.501608 5.646944 7.152315 8.192462 4.346257 6.890397 0.000000 7.052538 4.775322 4.984455 6.513492 5.663301 3.451876 6.983056 3.910223 5.516020 2.177148 8.524835 7.977576 3.435936 6.726354 1.096238 7.871559 2.177524 9.236972 5.457265 4.620174 4.752315 6.943171 7.068414 6.866232 7.381126 5.007551 4.663295 2.487920 9.061696 8.830517 8.988083 4.345291 6.933146 0.000000 7.283524 5.485785 6.202906 6.238912 3.947387 6.218689 3.444269 6.384628 3.444975 7.112797 7.830228 2.181737 7.382243 2.183520 8.020658 1.095840 8.148331 9.051125 5.910062 7.276619 6.031205 6.754987 5.285697 7.149657 4.348236 5.982286 4.348202 7.327111 7.176547 8.283398 2.514597 7.761338 2.514395 8.818084 0.000000 8.677518 5.490935 6.309508 7.793239 6.185470 3.952323 7.240885 3.442957 6.177295 3.447050 10.092310 8.147446 2.184292 7.216793 2.181418 8.142474 1.095823 11.046032 5.899811 6.085993 6.339788 8.011467 8.203563 8.663621 7.543656 4.346721 5.594682 4.339755 10.523039 10.241233 9.031157 2.517456 7.490985 2.513379 9.021056 0.000000 2.727301 6.510508 5.050355 4.133366 7.179838 7.546251 7.640349 8.836040 7.703092 7.515964 2.182358 8.524639 9.912313 8.575305 8.757067 8.960381 9.883117 1.104107 6.625908 4.875826 5.168255 4.337445 4.752170 2.944196 7.536794 9.112148 7.669080 6.685077 3.104351 2.526095 9.062945 10.894967 9.152303 8.960263 9.781715 10.845189 0.000000 2.781962 6.559937 5.126640 4.162592 6.875959 7.685896 7.313069 9.012514 7.143223 7.678212 2.195687 7.952036 10.135690 7.789776 8.970301 8.176171 10.122805 1.107331 6.870032 5.288871 4.957887 4.703905 4.419125 2.516020 7.416357 9.268299 7.137262 6.813569 2.551349 3.105009 8.502570 11.133842 8.235828 9.181985 8.872441 11.110439 1.789639 0.000000 3.447532 7.243298 5.921519 4.670774 7.613139 8.494254 7.793702 9.720261 8.142266 8.676567 2.190868 8.462014 10.922005 8.779042 10.006168 8.932631 11.057094 1.104978 7.288379 6.020753 6.054652 4.824532 4.927823 3.688720 7.661809 9.833435 8.302650 7.918069 2.513733 2.519343 8.830235 11.856724 9.369366 10.317161 9.619603 12.074812 1.795340 1.785946 0.000000 0.4598261 0.2492319 0.1799665 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 214 215 216 216 216 MxSgAt= 39 MxSgA2= 39. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11325 NPrTT= 57057 LenC2= 10085 LenP2D= 32367. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 8.63D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 213 214 214 214 215 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -713.824535716532 -713.946498232290 -0.121962515758 -714.146063511128 -0.199565278839 -714.146591297852 -0.000527786723 -714.150894902840 -0.004303604988 -714.150986524361 -0.000091621521 -714.151008126044 -0.000021601683 -714.151051327780 -0.000043201736 -714.151051479488 -0.000000151708 -714.151051606363 -0.000000126875 -714.151051743933 -0.000000137570 -714.151051749787 -0.000000005854 -714.151051750338 -0.000000000551 -714.151051750416 -0.000000000078 -714.151051750402 0.000000000015 -714.151051750 15 7.108897610126e+02 -4.111027339910e+03 1.459328117275e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081697. IVT= 169144 IEndB= 169144 NGot= 402653184 MDV= 96116160 LenX= 96116160 LenY= 96066435 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.05988411e-01 3.94876878e-01 1.43312695e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.005377504 0.013007203 -0.013137727 -0.000833511 -0.005593383 -0.006543776 -0.001432976 -0.005268023 -0.005437587 -0.001016958 -0.012244015 0.004836020 -0.001272801 -0.005264770 -0.009021636 -0.007468367 0.000913856 -0.006309859 -0.000495532 0.000738508 -0.002548004 0.000297252 0.001327713 -0.002258731 0.001324740 -0.003533699 0.004645601 -0.002520913 -0.001247899 0.004775784 0.006855880 -0.009863803 -0.002063617 -0.003482688 0.007711052 -0.007048614 0.007422263 0.002360861 -0.007395256 0.002044036 0.001486403 0.009653153 0.001656052 -0.004557850 0.008882113 -0.000844114 0.009899840 0.002349408 0.009341197 -0.003320117 0.001676992 -0.002734436 -0.003759030 -0.002661457 0.000685075 0.002240288 0.009266353 -0.002141400 0.002321205 -0.000935337 -0.001618748 0.002259399 0.001367009 0.000451131 -0.000787284 0.002403882 -0.001433874 0.001664551 0.001067148 0.000476805 0.000360384 0.006529452 -0.001203418 -0.002768368 -0.005266037 -0.002257285 0.002639047 -0.004518564 0.002133585 -0.002816285 0.002893263 -0.003501751 -0.001847384 0.002587006 0.000580628 0.003531309 0.001038686 -0.000219897 0.001458463 0.003137863 -0.001691687 0.003791536 -0.003266883 0.003740105 0.000626086 -0.003460445 0.001294210 0.001564504 0.004668632 0.001298919 -0.002599447 0.004221811 -0.000312641 0.005526925 0.001425990 0.005256635 -0.002052312 0.000867411 0.002325812 -0.003490922 -0.001251875 0.000780794 0.003917719 0.006737255 -0.006104619 0.001667739 -0.001905427 0.013137727 0.004519717 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -714.157384475150 -714.157407650649 -0.000023175498 -714.157407632479 0.000000018170 -714.157407748026 -0.000000115547 -714.157407767047 -0.000000019021 -714.157407770526 -0.000000003479 -714.157407770571 -0.000000000045 -714.157407770592 -0.000000000020 -714.157407771 8 7.102382810696e+02 -4.085104892460e+03 1.446757462519e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081697. IVT= 169144 IEndB= 169144 NGot= 402653184 MDV= 96116160 LenX= 96116160 LenY= 96066435 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -13.971039 -9.912849 -9.912517 -9.912402 -9.911792 -9.910840 -9.904584 -9.904005 -9.903327 -9.902533 -9.902298 -9.902273 -9.901510 -9.900190 -9.899655 -9.898829 -9.892150 -9.880065 -0.813480 -0.783025 -0.768523 -0.726601 -0.680478 -0.671990 -0.669361 -0.667151 -0.644124 -0.594909 -0.553018 -0.542220 -0.538316 -0.534767 -0.529467 -0.501798 -0.462620 -0.452353 -0.425981 -0.418063 -0.410127 -0.405667 -0.394370 -0.391578 -0.387410 -0.379567 -0.369932 -0.367655 -0.362652 -0.358857 -0.335281 -0.323245 -0.321709 -0.314398 -0.311254 -0.306499 -0.303040 -0.297529 -0.295628 -0.286076 -0.283483 -0.277988 -0.224603 -0.223297 -0.221431 -0.208031 -0.159957 -0.039689 -0.037058 -0.034561 -0.025312 0.072046 0.088898 0.089950 0.095280 0.097384 0.100327 0.104139 0.111005 0.123547 0.129859 0.134015 0.135220 0.138405 0.141099 0.142780 0.148944 0.155217 0.159718 0.168085 0.173564 0.181961 0.184130 0.186680 0.196302 0.200015 0.202403 0.209550 0.211727 0.218312 0.224211 0.232398 0.236863 0.240613 0.245109 0.259314 0.268090 0.274186 0.278037 0.283277 0.289210 0.292979 0.293997 0.300572 0.312976 0.320217 0.327055 0.330875 0.341417 0.347637 0.351989 0.354099 0.356548 0.366648 0.368303 0.373873 0.379680 0.385090 0.389408 0.398996 0.404928 0.410598 0.414858 0.422274 0.428297 0.430538 0.435753 0.440696 0.451990 0.462050 0.470352 0.476350 0.482873 0.486725 0.506189 0.519354 0.524130 0.539417 0.556524 0.562710 0.581265 0.597560 0.608373 0.621790 0.630365 0.632156 0.642100 0.656170 0.664628 0.679869 0.698464 0.704732 0.736610 0.741805 0.758140 0.791057 0.842546 0.857480 0.872850 0.895011 0.913216 0.921405 0.922290 0.935293 0.952498 0.955584 0.976803 0.979300 1.002402 1.013505 1.034476 1.042194 1.053735 1.062742 1.069081 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0.91243 0.03304 0.16905 0.17447 1.17442 0.81415 0.75499 0.52314 0.77292 0.92025 0.91009 0.23731 0.06758 0.05241 1.17442 0.81413 0.75502 0.52568 0.92499 0.82628 0.85236 0.08789 0.13715 0.13400 1.17442 0.81412 0.75510 0.52874 0.77120 0.91298 0.91911 0.22727 -0.01129 0.13937 1.17441 0.81410 0.75331 0.53383 0.91111 0.83459 0.85816 -0.01480 0.20821 0.17544 1.17442 0.81417 0.75434 0.53754 0.77443 0.93165 0.89699 0.22084 0.13589 0.00821 1.17442 0.81416 0.75454 0.53701 0.92977 0.82767 0.84606 0.12783 0.14416 0.08947 1.17425 0.81435 0.72520 0.68434 0.89813 0.90986 0.89790 0.19221 0.20417 0.19120 0.51335 0.27811 0.51183 0.25597 0.51424 0.29691 0.51552 0.28769 0.51320 0.27342 0.50690 0.25639 0.51673 0.25216 0.51618 0.24941 0.51573 0.24182 0.51899 0.23234 0.51322 0.30810 0.51637 0.27504 0.51637 0.25960 0.51633 0.26060 0.51627 0.26089 0.51654 0.26095 0.51603 0.25708 0.51610 0.25714 0.50885 0.25952 0.51059 0.28727 0.51005 0.27889 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.275716 -0.353997 -0.443962 -0.394841 0.515401 0.453360 -0.457196 -0.396384 -0.391998 -0.419474 -0.322782 -0.227256 -0.231924 -0.231025 -0.248358 -0.248475 -0.245094 -0.691600 0.208539 0.232195 0.188846 0.196791 0.213385 0.236714 0.231116 0.234403 0.242453 0.248675 0.178685 0.208588 0.224022 0.223072 0.222841 0.222512 0.226895 0.226758 0.231636 0.202140 0.211055 0.00000 -1.90766929e-01 3.61764494e-01 1.02354855e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4849 0.9195 0.2602 1.0716 -104.0579 -109.0975 -101.3138 -3.9773 0.5395 -3.5788 0.7652 -4.2744 3.5092 -3.9773 0.5395 -3.5788 55.8202 56.4441 1.2494 21.3650 -11.5201 -4.5445 10.8414 9.9704 13.3822 -5.0720 -4928.4110 -2559.5469 -560.8414 -150.0639 31.8322 -153.1218 32.5874 67.0540 39.5677 -1385.9068 -958.5615 -507.4825 -20.8767 81.6277 -18.9048 0 -714.1574078 9.673E-9 8.058E-6 0.5689073,-3.1779461,2.6090388,-2.9570381,0.4010769,-2.66078 C01 [X(C17H21N1)] -0.1907669 0.3617645 0.1023549 @ -0.000009269 -0.000012840 0.000009454 0.000044633 -0.000003451 -0.000003928 -0.000037253 -0.000010908 0.000007291 0.000010504 0.000019997 -0.000009237 0.000003575 -0.000000328 0.000010050 -0.000026348 0.000004269 -0.000002976 -0.000019867 0.000004846 0.000002138 -0.000002535 -0.000005107 0.000003398 0.000003005 -0.000000177 0.000004433 0.000004821 -0.000003025 0.000005299 -0.000002913 0.000012730 -0.000004579 0.000002374 -0.000003491 -0.000003793 0.000006315 -0.000001517 0.000005948 -0.000001649 0.000011275 -0.000006056 -0.000003522 -0.000000817 -0.000001577 0.000002626 -0.000001619 0.000006830 0.000004361 0.000000076 -0.000004397 -0.000007573 -0.000017327 -0.000001133 0.000000553 -0.000001040 -0.000005576 0.000002876 0.000002767 -0.000001338 0.000005850 -0.000001057 -0.000002168 -0.000003892 -0.000005778 0.000003651 0.000001409 -0.000003632 0.000001300 0.000008393 0.000006771 -0.000001581 0.000005851 0.000002801 0.000001436 0.000000144 -0.000002482 0.000000050 0.000001643 0.000001317 -0.000007620 0.000003041 0.000000971 -0.000002316 -0.000004393 -0.000006327 -0.000001073 0.000002959 0.000000051 -0.000004673 0.000001769 -0.000000249 0.000000509 -0.000002398 -0.000001952 -0.000000684 -0.000000269 -0.000001200 -0.000001202 0.000000295 0.000000646 -0.000000303 -0.000000584 -0.000001535 -0.000000763 -0.000002326 -0.000000710 0.000001238 0.000001008 0.000009140 0.000002296 0.000003830 -0.000001110 -0.000000297 0.000002955 0.000010022 0.000001949 218.1885999999999 AuxInfo=1/0/N:18,11,16,17,12,14,13,15,7,9,8,10,3,4,5,6,2,1/E:(3,4)(5,6,7,8)(9,10,11,12)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3/rA:39NCCCC3C3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s2;s2;s5;s6;s5;s6;s1;s7;s8;s9;s10;s12s14;s13s15;s11;s2;s3;s3;s4;s4;s1;s7;s8;s9;s10;s11;s11;s12;s13;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000211040 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C17H21N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 218.1885999999999 0 1 AuxInfo=1/0/N:18,11,16,17,12,14,13,15,7,9,8,10,3,4,5,6,2,1/E:(3,4)(5,6,7,8)(9,10,11,12)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3/rA:39NCCCC3C3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s2;s2;s5;s6;s5;s6;s1;s7;s8;s9;s10;s12s14;s13s15;s11;s2;s3;s3;s4;s4;s1;s7;s8;s9;s10;s11;s11;s12;s13;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18183.inp" -scrdir="/scratch/" chk=000211040-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000211040 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000151 0.000041 0.076081 0.018817 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.007958e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1213.9517506439 222 516 222 65 65 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 218.1885999999999 AuxInfo=1/0/N:18,11,16,17,12,14,13,15,7,9,8,10,3,4,5,6,2,1/E:(3,4)(5,6,7,8)(9,10,11,12)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3/rA:39NCCCC3C3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s2;s2;s5;s6;s5;s6;s1;s7;s8;s9;s10;s12s14;s13s15;s11;s2;s3;s3;s4;s4;s1;s7;s8;s9;s10;s11;s11;s12;s13;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.881735 0.000000 2.480468 1.555240 0.000000 1.480461 2.586508 1.540420 0.000000 4.452725 1.538653 2.554696 3.126233 0.000000 5.061841 1.539517 2.586905 3.953835 2.535385 0.000000 4.986666 2.572236 3.548041 3.590692 1.417207 3.681343 0.000000 6.331221 2.548475 3.888527 5.099092 3.149209 1.420769 3.957779 0.000000 5.035196 2.570379 3.244065 3.963082 1.419468 3.071097 2.437401 3.710396 0.000000 5.269468 2.600326 2.958685 4.492164 3.598103 1.417396 4.903759 2.434417 3.735772 0.000000 1.480101 5.076167 3.835878 2.492201 5.467342 6.384117 5.687986 7.570420 6.111957 6.710190 0.000000 5.937336 3.876882 4.745534 4.670564 2.463942 4.857048 1.414302 5.019657 2.821550 6.002605 6.487341 0.000000 7.505062 3.860038 5.044092 6.371607 4.446227 2.466773 5.293301 1.410474 4.745740 2.820261 8.810618 6.240871 0.000000 5.972559 3.872212 4.517478 4.957928 2.461571 4.409395 2.817843 4.826130 1.411643 5.088609 6.857239 2.442854 5.783008 0.000000 6.634989 3.895778 4.368061 5.898957 4.775622 2.463932 6.035830 2.814008 4.764222 1.415058 8.085357 7.057683 2.440160 6.002586 0.000000 6.378964 4.389962 5.145714 5.262970 2.851548 5.157546 2.449624 5.392839 2.451433 6.084552 7.032058 1.413266 6.460879 1.415369 7.048979 0.000000 7.642018 4.395188 5.244011 6.715807 5.128392 2.856501 6.206108 2.448540 5.201738 2.452740 9.043785 7.167869 1.415542 6.316113 1.411972 7.221649 0.000000 2.486590 6.357248 4.961153 3.840231 6.802648 7.537882 7.139503 8.809711 7.285281 7.639930 1.538326 7.888288 9.970069 8.014918 8.954388 8.299655 10.040732 0.000000 4.112297 1.110584 2.156773 2.726966 2.144242 2.145829 2.602820 2.728149 3.445213 3.343258 5.118688 4.014071 4.086787 4.603505 4.523843 4.835556 4.827443 6.494764 0.000000 2.699549 2.193805 1.106220 2.157195 3.508084 2.753007 4.495767 4.049823 4.201864 2.810729 4.075996 5.767047 5.041660 5.536070 4.113473 6.207938 5.074018 5.030019 2.553301 0.000000 2.697507 2.189927 1.110323 2.171894 2.768620 2.910288 3.944811 4.286135 2.938827 2.922941 4.110595 4.933659 5.310972 4.166175 4.285475 5.027703 5.316799 5.035019 3.078374 1.782280 0.000000 2.103049 2.852137 2.175228 1.109565 3.560666 4.203843 3.757500 5.171270 4.657166 4.902887 2.710013 4.938959 6.467703 5.650472 6.258305 5.774832 6.939848 4.134715 2.539072 2.476813 3.087380 0.000000 2.173922 2.793396 2.188811 1.117657 2.737388 4.282323 2.927428 5.308161 3.502858 4.983560 2.807393 3.790829 6.644467 4.246439 6.389984 4.373767 7.112921 4.217630 2.983128 3.088244 2.566695 1.786341 0.000000 1.031351 4.134117 2.676524 2.084432 4.555823 5.193572 5.250002 6.537876 4.843743 5.217439 2.083722 6.077063 7.643784 5.722999 6.550022 6.289202 7.655059 2.651986 4.606128 2.986820 2.449267 2.975791 2.533406 0.000000 4.998200 2.769645 3.723790 3.557838 2.176667 3.947442 1.097598 4.124786 3.433066 5.259407 5.564044 2.177816 5.498444 3.915437 6.397414 3.441745 6.505026 7.080298 2.339788 4.525305 4.380302 3.391025 3.032108 5.464971 0.000000 6.550823 2.724489 4.231880 5.188336 3.029384 2.177440 3.442801 1.097369 3.813475 3.429174 7.651818 4.456488 2.173667 4.749357 3.911331 5.028109 3.440523 9.000386 2.587525 4.533093 4.763255 5.124821 5.250946 6.857918 3.463691 0.000000 5.102173 2.767172 3.203104 4.217754 2.179005 2.862565 3.432456 3.677340 1.096924 3.106794 6.332821 3.918250 4.503360 2.175701 4.047257 3.443058 4.664663 7.360361 3.813629 3.999590 2.633768 5.009322 3.987886 4.770407 4.340697 4.082277 0.000000 4.594665 2.828615 2.581358 4.086048 3.841310 2.183108 5.198076 3.433975 3.884230 1.094789 6.070341 6.282426 3.914861 5.241629 2.168267 6.305347 3.435909 6.848454 3.666239 2.332884 2.300999 4.644907 4.672071 4.419539 5.583897 4.343763 3.152550 0.000000 2.172704 5.272999 4.216992 2.774261 5.348964 6.691256 5.371391 7.812410 5.929947 7.150426 1.120317 5.960383 9.115035 6.463694 8.556462 6.481302 9.450864 2.183736 5.332000 4.703675 4.421395 3.065896 2.623723 2.557385 5.303497 7.787943 6.293573 6.576592 0.000000 2.102706 5.218287 4.126306 2.740275 5.742574 6.533597 5.823289 7.614060 6.597026 6.973651 1.108259 6.719066 8.869661 7.395867 8.329246 7.455241 9.193218 2.175688 5.025687 4.233895 4.653027 2.487290 3.165090 2.972362 5.489285 7.611106 6.890107 6.437951 1.784786 0.000000 6.586483 4.749874 5.607879 5.335024 3.453072 5.773974 2.178675 5.819912 3.917653 6.989736 6.943621 1.096126 7.039402 3.438434 8.036319 2.179442 8.065476 8.371387 4.691186 6.601169 5.892707 5.450202 4.412920 6.816176 2.504168 5.114545 5.014316 7.293823 6.322182 7.074822 0.000000 8.464647 4.723415 6.014739 7.263343 5.163478 3.455476 5.812161 2.175098 5.487102 3.916327 9.721065 6.655382 1.096092 6.373993 3.435682 6.914173 2.181338 10.934143 4.804448 6.040002 6.333139 7.277217 7.474649 8.648261 5.952991 2.499275 5.355898 5.010942 9.984752 9.722986 7.349714 0.000000 6.647183 4.745066 5.265380 5.781647 3.451382 5.096120 3.914024 5.520898 2.175737 5.553217 7.553920 3.437275 6.304804 1.096206 6.330622 2.179988 6.679540 8.587409 5.573489 6.242696 4.725734 6.569105 5.101425 6.251683 5.011618 5.563238 2.501608 5.646943 7.152315 8.192461 4.346257 6.890397 0.000000 7.052537 4.775321 4.984455 6.513492 5.663301 3.451875 6.983056 3.910223 5.516019 2.177147 8.524835 7.977576 3.435936 6.726354 1.096238 7.871559 2.177524 9.236971 5.457265 4.620174 4.752315 6.943171 7.068413 6.866231 7.381126 5.007550 4.663295 2.487920 9.061695 8.830517 8.988083 4.345292 6.933145 0.000000 7.283523 5.485785 6.202905 6.238912 3.947386 6.218688 3.444269 6.384628 3.444975 7.112797 7.830228 2.181737 7.382242 2.183520 8.020658 1.095840 8.148331 9.051124 5.910062 7.276619 6.031205 6.754987 5.285697 7.149657 4.348236 5.982286 4.348202 7.327111 7.176547 8.283398 2.514597 7.761339 2.514394 8.818084 0.000000 8.677518 5.490935 6.309509 7.793240 6.185470 3.952323 7.240885 3.442958 6.177295 3.447050 10.092311 8.147446 2.184292 7.216793 2.181419 8.142474 1.095823 11.046032 5.899811 6.085994 6.339788 8.011468 8.203563 8.663622 7.543656 4.346721 5.594682 4.339755 10.523039 10.241233 9.031157 2.517456 7.490985 2.513379 9.021056 0.000000 2.727302 6.510509 5.050355 4.133366 7.179839 7.546252 7.640349 8.836040 7.703092 7.515964 2.182358 8.524640 9.912313 8.575306 8.757067 8.960381 9.883117 1.104106 6.625909 4.875827 5.168255 4.337445 4.752171 2.944196 7.536794 9.112148 7.669081 6.685077 3.104351 2.526096 9.062946 10.894967 9.152303 8.960263 9.781715 10.845190 0.000000 2.781962 6.559937 5.126639 4.162592 6.875959 7.685896 7.313069 9.012514 7.143223 7.678213 2.195687 7.952035 10.135690 7.789777 8.970301 8.176171 10.122805 1.107330 6.870033 5.288871 4.957887 4.703904 4.419124 2.516020 7.416357 9.268300 7.137262 6.813568 2.551349 3.105009 8.502570 11.133843 8.235828 9.181985 8.872441 11.110440 1.789639 0.000000 3.447533 7.243299 5.921519 4.670774 7.613140 8.494255 7.793703 9.720262 8.142267 8.676568 2.190868 8.462014 10.922005 8.779043 10.006168 8.932632 11.057094 1.104979 7.288380 6.020753 6.054652 4.824531 4.927823 3.688721 7.661810 9.833436 8.302651 7.918069 2.513733 2.519343 8.830235 11.856725 9.369366 10.317161 9.619604 12.074813 1.795340 1.785946 0.000000 C17H21N C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 218.1885999999999 AuxInfo=1/0/N:18,11,16,17,12,14,13,15,7,9,8,10,3,4,5,6,2,1/E:(3,4)(5,6,7,8)(9,10,11,12)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3/rA:39NCCCC3C3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s2;s2;s5;s6;s5;s6;s1;s7;s8;s9;s10;s12s14;s13s15;s11;s2;s3;s3;s4;s4;s1;s7;s8;s9;s10;s11;s11;s12;s13;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4598261 0.2492319 0.1799665 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11325 NPrTT= 57057 LenC2= 10085 LenP2D= 32367. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 8.63D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 213 214 214 214 215 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -713.848203894636 -713.963700858656 -0.115496964020 -714.151666420691 -0.187965562035 -714.152025553171 -0.000359132479 -714.156961806408 -0.004936253238 -714.157279528688 -0.000317722280 -714.157300373881 -0.000020845193 -714.157303082802 -0.000002708921 -714.157404142759 -0.000101059957 -714.157404450781 -0.000000308022 -714.157404396005 0.000000054776 -714.157404500670 -0.000000104666 -714.157404504754 -0.000000004084 -714.157404504826 -0.000000000072 -714.157404504841 -0.000000000014 -714.157404504859 -0.000000000018 -714.157404505 16 7.102382716621e+02 -4.085104795114e+03 1.446757368303e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082069. IVT= 169516 IEndB= 169516 NGot= 402653184 MDV= 96115788 LenX= 96115788 LenY= 96066063 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652568 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311923970. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.02D-14 1.00D-09 XBig12= 3.08D+02 7.84D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.02D-14 1.00D-09 XBig12= 6.67D+01 1.55D+00. 117 vectors produced by pass 2 Test12= 1.02D-14 1.00D-09 XBig12= 2.05D-01 4.41D-02. 117 vectors produced by pass 3 Test12= 1.02D-14 1.00D-09 XBig12= 3.85D-05 5.67D-04. 61 vectors produced by pass 4 Test12= 1.02D-14 1.00D-09 XBig12= 1.26D-08 1.39D-05. 3 vectors produced by pass 5 Test12= 1.02D-14 1.00D-09 XBig12= 1.24D-12 6.31D-08. 3 vectors produced by pass 6 Test12= 1.02D-14 1.00D-09 XBig12= 7.71D-16 2.52D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 535 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 184.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 198.595 -15.474 197.761 5.276 -15.795 155.813 297.652 -27.958 346.658 16.816 -50.315 323.376 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2841.900S 2017-11-20T07:19:16.000+01:00 -13.97104 -9.91285 -9.91252 -9.91241 -9.91178 -9.91084 -9.90459 -9.90400 -9.90333 -9.90254 -9.90230 -9.90228 -9.90151 -9.90019 -9.89966 -9.89882 -9.89215 -9.88007 -0.81348 -0.78302 -0.76852 -0.72660 -0.68048 -0.67199 -0.66936 -0.66715 -0.64413 -0.59491 -0.55302 -0.54222 -0.53832 -0.53477 -0.52947 -0.50180 -0.46262 -0.45235 -0.42598 -0.41807 -0.41013 -0.40567 -0.39437 -0.39158 -0.38741 -0.37957 -0.36994 -0.36765 -0.36265 -0.35886 -0.33528 -0.32325 -0.32171 -0.31440 -0.31126 -0.30650 -0.30304 -0.29753 -0.29563 -0.28608 -0.28348 -0.27799 -0.22460 -0.22330 -0.22143 -0.20803 -0.15996 -0.03969 -0.03706 -0.03456 -0.02531 0.07205 0.08890 0.08995 0.09528 0.09738 0.10032 0.10413 0.11100 0.12355 0.12986 0.13401 0.13521 0.13840 0.14110 0.14278 0.14894 0.15522 0.15971 0.16808 0.17356 0.18196 0.18413 0.18668 0.19630 0.20002 0.20239 0.20954 0.21172 0.21831 0.22420 0.23239 0.23686 0.24061 0.24510 0.25931 0.26808 0.27418 0.27804 0.28327 0.28921 0.29298 0.29397 0.30057 0.31296 0.32024 0.32705 0.33088 0.34140 0.34762 0.35199 0.35409 0.35655 0.36665 0.36830 0.37387 0.37968 0.38510 0.38940 0.39898 0.40493 0.41059 0.41484 0.42231 0.42830 0.43054 0.43576 0.44069 0.45199 0.46204 0.47035 0.47637 0.48287 0.48673 0.50620 0.51937 0.52412 0.53942 0.55652 0.56273 0.58129 0.59756 0.60836 0.62180 0.63037 0.63219 0.64211 0.65616 0.66462 0.67984 0.69846 0.70473 0.73662 0.74182 0.75817 0.79106 0.84254 0.85747 0.87285 0.89501 0.91321 0.92141 0.92230 0.93529 0.95249 0.95558 0.97680 0.97930 1.00239 1.01351 1.03448 1.04220 1.05373 1.06275 1.06908 1.08123 1.08335 1.09305 1.11894 1.12962 1.14144 1.15307 1.16911 1.19613 1.20049 1.21788 1.25804 1.26507 1.30229 1.33642 1.35012 1.41800 1.46058 1.50400 1.51547 1.59167 22.30306 22.38525 22.52959 22.54815 22.56035 22.56380 22.57372 22.58974 22.63281 22.64871 22.65504 22.68264 22.69193 22.69682 22.73540 22.77936 22.79310 31.52575 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.275699 -0.354092 -0.444095 -0.394887 0.515482 0.453744 -0.457393 -0.396419 -0.391960 -0.419681 -0.322780 -0.227218 -0.231913 -0.230997 -0.248317 -0.248476 -0.245118 -0.691605 0.208558 0.232211 0.188872 0.196826 0.213381 0.236718 0.231142 0.234385 0.242463 0.248703 0.178687 0.208593 0.224013 0.223058 0.222825 0.222491 0.226899 0.226765 0.231639 0.202139 0.211056 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 N C C C C C C C C C C C C C C C C C -0.038981 -0.145534 -0.023013 0.015320 0.515482 0.453744 -0.226252 -0.162034 -0.149497 -0.170978 0.064500 -0.003205 -0.008855 -0.008172 -0.025826 -0.021577 -0.018353 -0.046770 0.00000 -1.64824878e-01 3.71293545e-01 1.13824086e-01 1.98594984e+02 -1.54738287e+01 1.97761206e+02 5.27589799e+00 -1.57945188e+01 1.55813372e+02 -4.4914 -0.0002 0.0003 0.0005 2.4159 8.1189 21.1144 32.6246 39.2294 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.8758 32.5661 39.1434 52.9611 58.2788 60.5201 97.1954 136.2562 166.1614 183.5819 216.8174 219.6903 246.5300 259.7288 295.0371 340.8462 401.2354 404.2065 443.9110 467.8542 477.3713 556.4733 581.6788 614.3223 617.5279 631.0985 674.6248 703.8637 706.9923 734.2880 761.9303 778.9916 810.0826 838.4762 844.7910 852.7828 854.3339 905.3259 921.0623 926.4966 975.7120 976.1976 989.0997 990.5763 993.4256 993.6729 1009.1682 1026.7538 1028.3051 1032.9619 1042.9224 1075.4833 1081.6294 1091.5788 1115.2602 1131.7547 1151.6963 1170.7084 1171.8234 1187.1145 1190.1267 1192.7418 1200.0491 1215.1739 1243.4380 1266.6961 1274.3743 1296.7174 1309.6811 1329.6053 1335.2016 1348.4773 1379.2686 1383.6318 1385.0899 1393.4861 1436.7769 1440.6230 1447.1153 1464.7634 1471.6616 1479.7616 1480.7274 1484.0324 1490.3178 1501.2239 1590.1660 1592.8107 1608.8222 1614.3357 2851.1907 2881.2291 2958.7942 2970.4774 2977.9211 2987.7257 2996.4029 3045.5909 3070.0527 3091.3989 3111.5444 3115.2279 3118.0186 3123.6784 3131.3240 3137.1685 3141.8581 3148.9038 3160.8695 3162.7716 3412.1314 3.6385 3.8401 3.8072 1.7087 4.0961 3.7602 3.5871 2.0593 3.5750 2.8270 3.8818 4.3645 1.1936 3.4884 4.3546 3.3268 2.8150 2.8259 3.4381 3.5438 3.3426 3.2533 3.5688 5.6709 6.2830 4.1936 1.4324 1.7593 1.6892 2.4419 1.6695 2.0198 1.1172 2.1366 1.9660 1.2694 1.2539 1.6629 1.4257 1.5626 1.4050 1.3943 5.1406 5.6283 1.3263 1.3396 2.5166 2.3383 2.0859 2.7975 2.3967 1.9035 1.6399 1.8140 1.9688 1.5751 3.2383 1.0617 1.0513 1.1126 2.3480 1.1824 2.3338 1.4360 1.3669 1.2623 1.3865 1.1929 1.3499 1.2778 1.2805 1.3713 5.2569 6.4621 1.3899 1.4002 2.2095 2.1500 1.1783 1.1006 1.0577 2.1134 1.0913 2.1439 1.0920 1.0851 6.0475 5.9998 6.0821 6.0565 1.0720 1.0686 1.0730 1.0751 1.0374 1.0856 1.0859 1.0993 1.0980 1.1002 1.0870 1.0862 1.0861 1.0865 1.0908 1.0922 1.0958 1.0949 1.1014 1.1012 1.0738 0.0009 0.0024 0.0034 0.0028 0.0082 0.0081 0.0200 0.0225 0.0582 0.0561 0.1075 0.1241 0.0427 0.1387 0.2233 0.2277 0.2670 0.2720 0.3992 0.4570 0.4488 0.5936 0.7114 1.2609 1.4117 0.9841 0.3841 0.5135 0.4975 0.7757 0.5710 0.7221 0.4319 0.8850 0.8267 0.5439 0.5392 0.8030 0.7126 0.7903 0.7881 0.7829 2.9631 3.2539 0.7712 0.7793 1.5100 1.4524 1.2995 1.7587 1.5359 1.2972 1.1304 1.2735 1.4428 1.1887 2.5307 0.8573 0.8505 0.9238 1.9595 0.9911 1.9802 1.2493 1.2452 1.1933 1.3267 1.1818 1.3642 1.3309 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